1-benzyl-3-butylpyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C47H31BF24N2 — CID 139737927

IUPAC1-benzyl-3-butylpyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESCCCCc1c[n+](Cc2ccccc2)ccn1.FC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C32H12BF24.C15H19N2/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;1-2-3-9-15-13-17(11-10-16-15)12-14-7-5-4-6-8-14/h1-12H;4-8,10-11,13H,2-3,9,12H2,1H3/q-1;+1
InChIKeyVYWCDTXSSHJOMN-UHFFFAOYSA-N
MW1090.54 g/mol
LogP13.97
Rot. Bonds9

About 1-benzyl-3-butylpyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

1-benzyl-3-butylpyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139737927) has the molecular formula C47H31BF24N2 and a molecular weight of 1090.54 g/mol. Its IUPAC name is 1-benzyl-3-butylpyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Name1-benzyl-3-butylpyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
PubChem CID139737927
Molecular FormulaC47H31BF24N2
Molecular Weight1090.54 g/mol
Exact Mass1090.22
IUPAC Name1-benzyl-3-butylpyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESCCCCc1c[n+](Cc2ccccc2)ccn1.FC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C32H12BF24.C15H19N2/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;1-2-3-9-15-13-17(11-10-16-15)12-14-7-5-4-6-8-14/h1-12H;4-8,10-11,13H,2-3,9,12H2,1H3/q-1;+1
InChIKeyVYWCDTXSSHJOMN-UHFFFAOYSA-N
XLogP13.97
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001090.54
LogP ≤ 513.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

octyl 4-benzylpyrazin-4-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139737937
1-benzyl-3-(2,3-dimethylphenyl)pyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139736568
3-anthracen-9-yl-1-benzylpyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139737573
1-benzyl-3-naphthalen-1-ylpyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139736913
1-benzyl-3-(2-fluorophenoxy)pyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139737225
4-(4-benzylpyrazin-4-ium-2-yl)oxyphenol;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139736003
1-benzyl-3-(1H-inden-1-yl)pyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139738500
1-(4-benzylpyrazin-4-ium-2-yl)-2-nitroethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139737212
1-benzyl-3-(3-chlorophenoxy)pyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139738228
1-benzyl-4-fluoropyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139732501
2-[(4-octadecoxyphenyl)methyl]isoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139740711
1-(1-benzylpyrazin-1-ium-2-yl)hexadecan-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139736502

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-butylpyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The IUPAC name of 1-benzyl-3-butylpyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139737927) is 1-benzyl-3-butylpyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for 1-benzyl-3-butylpyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for 1-benzyl-3-butylpyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is CCCCc1c[n+](Cc2ccccc2)ccn1.FC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.
What is the InChIKey of 1-benzyl-3-butylpyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The InChIKey is VYWCDTXSSHJOMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C15H19N2/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;1-2-3-9-15-13-17(11-10-16-15)12-14-7-5-4-6-8-14/h1-12H;4-8,10-11,13H,2-3,9,12H2,1H3/q-1;+1.
What are the key properties of 1-benzyl-3-butylpyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
1-benzyl-3-butylpyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1090.54 g/mol, XLogP of 13.97, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-butylpyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139737927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).